methyl 4-(2-methoxyphenyl)-3-oxobutanoate

• ChemBase ID: 62045
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C(C(=O)OC)C(=O)Cc1c(OC)cccc1
• Canonical SMILES: COC(=O)CC(=O)Cc1ccccc1OC
• InChI: InChI=1S/C12H14O4/c1-15-11-6-4-3-5-9(11)7-10(13)8-12(14)16-2/h3-6H,7-8H2,1-2H3
• InChIKey: LOYYLMFDKIAXPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-methoxyphenyl)-3-oxobutanoate
• IUPAC Traditional name: methyl 4-(2-methoxyphenyl)-3-oxobutanoate
• Synonyms: 4-(2-Methoxy-phenyl)-3-oxo-butyric acid methyl ester

Database IDs

• MDL Number: MFCD08457133
• PubChem SID: 162027784
• PubChem CID: 15752177

CALCULATED PROPERTIES

• Acid pKa: 10.621271
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.054401
• LogD (pH = 7.4): 2.0541434
• Log P: 1.8210709
• Molar Refractivity: 58.4931 cm^3
• Polarizability: 22.909315 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false